化学反应的内禀反应坐标法V. 顺-, 反-氟代乙烯基负离子异构化反应的反应路径解析

本文对顺-, 反-氟代乙烯基负离子异构化反应的反应途径进行了微观动力学解析。在RHF/4-31G水平上优化求得了反应物、过渡态及产物的平衡几何和总能量, 得到了活化能、反应热、A因子及活化熵等一些物理量, 从反应物到过渡态的振动相关表明: 正则振动模式是各自独立的; 键角H(1)-C-C的伸缩振动模式直接与内禀进动(IRC)相连结。这为模式选择化学反应的研究提供了信息。

The IRC method in chemical reaction. V. Reaction ergodography for the isomerization of cis-, trans-fluorovinyl anion

Reaction ergodog. has been performed with the isomerization of cis-, trans-fluorovinyl anions at RHF/4-31G level. The geometries and energies of reactant, transition state and product have been determine The activation energy, reaction heat, frequency factor and activation entropy of the reaction were obtained. The vibrational correlation from reactant to transition state indicated that the normal modes are independent, and the stretching mode of H-C-C bond angle is associated with the intrinsic motion.